N-[4-[[(2S,6R)-4-benzyl-2,6-dimethylpiperazin-1-yl]methyl]phenyl]-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide

C33H41FN6O4S — CID 134584975

IUPACN-[4-[[(2S,6R)-4-benzyl-2,6-dimethylpiperazin-1-yl]methyl]phenyl]-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
SMILESC[C@@H]1CN(Cc2ccccc2)C[C@H](C)N1Cc1ccc(N(Cc2ccc(C(=O)NN)cc2F)C(=O)N2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C33H41FN6O4S/c1-24-19-37(21-26-6-4-3-5-7-26)20-25(2)39(24)22-27-8-12-30(13-9-27)40(33(42)38-14-16-45(43,44)17-15-38)23-29-11-10-28(18-31(29)34)32(41)36-35/h3-13,18,24-25H,14-17,19-23,35H2,1-2H3,(H,36,41)/t24-,25+
InChIKeyYFERDGOVOUHIIL-PLQXJYEYSA-N
MW636.79 g/mol
LogP3.38
Rot. Bonds8

About N-[4-[[(2S,6R)-4-benzyl-2,6-dimethylpiperazin-1-yl]methyl]phenyl]-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide

N-[4-[[(2S,6R)-4-benzyl-2,6-dimethylpiperazin-1-yl]methyl]phenyl]-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide (PubChem CID 134584975) has the molecular formula C33H41FN6O4S and a molecular weight of 636.79 g/mol. Its IUPAC name is N-[4-[[(2S,6R)-4-benzyl-2,6-dimethylpiperazin-1-yl]methyl]phenyl]-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide.

Molecular Properties

Compound NameN-[4-[[(2S,6R)-4-benzyl-2,6-dimethylpiperazin-1-yl]methyl]phenyl]-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
PubChem CID134584975
Molecular FormulaC33H41FN6O4S
Molecular Weight636.79 g/mol
Exact Mass636.29
IUPAC NameN-[4-[[(2S,6R)-4-benzyl-2,6-dimethylpiperazin-1-yl]methyl]phenyl]-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
SMILESC[C@@H]1CN(Cc2ccccc2)C[C@H](C)N1Cc1ccc(N(Cc2ccc(C(=O)NN)cc2F)C(=O)N2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C33H41FN6O4S/c1-24-19-37(21-26-6-4-3-5-7-26)20-25(2)39(24)22-27-8-12-30(13-9-27)40(33(42)38-14-16-45(43,44)17-15-38)23-29-11-10-28(18-31(29)34)32(41)36-35/h3-13,18,24-25H,14-17,19-23,35H2,1-2H3,(H,36,41)/t24-,25+
InChIKeyYFERDGOVOUHIIL-PLQXJYEYSA-N
XLogP3.38
TPSA119.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.79
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2S,6R)-4-benzyl-2,6-dimethylpiperazin-1-yl]methyl]phenyl]-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide?
The IUPAC name of N-[4-[[(2S,6R)-4-benzyl-2,6-dimethylpiperazin-1-yl]methyl]phenyl]-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide (CID 134584975) is N-[4-[[(2S,6R)-4-benzyl-2,6-dimethylpiperazin-1-yl]methyl]phenyl]-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide.
What is the SMILES notation for N-[4-[[(2S,6R)-4-benzyl-2,6-dimethylpiperazin-1-yl]methyl]phenyl]-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide?
The canonical SMILES for N-[4-[[(2S,6R)-4-benzyl-2,6-dimethylpiperazin-1-yl]methyl]phenyl]-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide is C[C@@H]1CN(Cc2ccccc2)C[C@H](C)N1Cc1ccc(N(Cc2ccc(C(=O)NN)cc2F)C(=O)N2CCS(=O)(=O)CC2)cc1.
What is the InChIKey of N-[4-[[(2S,6R)-4-benzyl-2,6-dimethylpiperazin-1-yl]methyl]phenyl]-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide?
The InChIKey is YFERDGOVOUHIIL-PLQXJYEYSA-N. The full InChI is InChI=1S/C33H41FN6O4S/c1-24-19-37(21-26-6-4-3-5-7-26)20-25(2)39(24)22-27-8-12-30(13-9-27)40(33(42)38-14-16-45(43,44)17-15-38)23-29-11-10-28(18-31(29)34)32(41)36-35/h3-13,18,24-25H,14-17,19-23,35H2,1-2H3,(H,36,41)/t24-,25+.
What are the key properties of N-[4-[[(2S,6R)-4-benzyl-2,6-dimethylpiperazin-1-yl]methyl]phenyl]-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide?
N-[4-[[(2S,6R)-4-benzyl-2,6-dimethylpiperazin-1-yl]methyl]phenyl]-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide has a molecular weight of 636.79 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(2S,6R)-4-benzyl-2,6-dimethylpiperazin-1-yl]methyl]phenyl]-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide is sourced from PubChem (CID 134584975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).